[Wien] Kpoint unit in the wien2k band structure

Hello, Hope you are well. I want to calculate the effective mass at high symmetry point but I am unable to find the Kpoint unit in band structure whether it is 1/bohr or 1/ang. *With Best Regards, * *Aamir Shafique* *-*

Re: [Wien] Band gap calculation

Now I ab running the calculations with a more dense k-mash. Let the results come out. I will inform you whether the problem is solved or not. Thank you so much Sir! Regards Peeyush Kamlesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Band gap calculation

Hello Gavin Sir and Blaha Sir, Thank you so much for the valuable information. Yes, I used full convergence tests package for kpt convergence. And i did not use run_kgenhf_lapw for scf calculations in this package. Also there is no feature to run hf calculations. For bandstructure I a using k-mash

Re: [Wien] Band gap calculation

I would think that band gap calculations are the most easy thing to do, but I agree, it might be necessary to "think". The problem could be that the default scf k-mesh, which could be shifted in certain symmetries, may NEVER yield the correct band gap. If you are interested in the gap, do NOT

Re: [Wien] Band gap calculation

By the way, I suspect that the full convergence tests package might only do the k-point convergence test for a non-hf scf as adjusted by "x kgen". If your doing an hf calculation, does the test_conv-5.0.tar.gz have an hf feature that uses the run_kgenhf_lapw for the k-point convergence test

Re: [Wien] Band gap calculation

I don't recall seeing "test_conv-5.0.tar.gz" before.  I'm guessing that is the newer version of the full convergence tests package at [1] (unsupported at least by this group), which seems to not be accessible to the public (and likely only accessible to and perhaps supported by the private